8ZEM

Crystal Structure of NLRP3 NACHT domain in complex with NP3-1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	97.246, 97.246, 256.792
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.220 - 3.320
R-factor	0.30687
Rwork	0.305
R-free	0.34679
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.507
Data reduction software	autoPROC (1.1.7)
Data scaling software	STARANISO (1.1.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.220	3.797
High resolution limit [Å]	3.320	3.320
Rmerge	0.770	2.702
Rmeas	0.780	2.745
Rpim	0.127	0.468
Number of reflections	6782	339
<I/σ(I)>	6	1.8
Completeness [%]	60.1	9.5
Redundancy	36.5
CC(1/2)	0.992	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	23~25 % w/v Polyethylene glycol monomethyl ether 5,000 ;100 mM MES pH 6.3~6.7 ;200 mM Ammonium sulfate